CAS RN: 31776-83-7
2-CHLORO-6-(4-FLUOROPHENYL)NICOTINONITRILE
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260422 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS31776-83-7
- Purity/Analytical Methods: >99.0%
31776-83-7 / 2-chloro-6-(4-fluorophenyl)pyridine-3-carbonitrile
Basic Information
CAS
31776-83-7
Multi CAS
No
Molecular Formula
C12H6CLFN2
Molecular Weight
232.640000
Exact Mass
232.020354
InChI
InChI=1S/C12H6ClFN2/c13-12-9(7-15)3-6-11(16-12)8-1-4-10(14)5-2-8/h1-6H
InChIKey
VJYNNRPTVYPCCS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
59.36
TPSA
36.68
LogP / Solubility
WLOGP
3.41
MLOGP
3.01
XLogP3
3.3
Consensus LogP
3.24
Log S (ESOL)
-3.92
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.93
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.12
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.72
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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